N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 648815
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CCC(C(=O)N(Cc1cnc(nc1)NC)C)n1cccn1
• InChI: InChI=1S/C14H20N6O/c1-4-12(20-7-5-6-18-20)13(21)19(3)10-11-8-16-14(15-2)17-9-11/h5-9,12H,4,10H2,1-3H3,(H,15,16,17)
• InChIKey: WGGHCXOQTNMSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 16.555775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5615481
• LogD (pH = 7.4): 0.56329
• Log P: 0.56331223
• 摩尔折射率: 93.0962 cm^3
• 极化性: 30.195885 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6